5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid

C31H28Cl3NO5 — CID 174990189

About 5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid

5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid (PubChem CID 174990189) has the molecular formula C31H28Cl3NO5 and a molecular weight of 600.93 g/mol. Its IUPAC name is 5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid.

Molecular Properties

• Compound Name: 5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
• PubChem CID: 174990189
• Molecular Formula: C31H28Cl3NO5
• Molecular Weight: 600.93 g/mol
• Exact Mass: 599.10
• IUPAC Name: 5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid
• SMILES: CC(c1cc2c(c(C(=O)O)c1)OCC2)c1ccc(OCC2=C(C3CC3)ONC2(C)c2c(Cl)cccc2Cl)cc1Cl
• InChI: InChI=1S/C31H28Cl3NO5/c1-16(19-12-18-10-11-38-28(18)22(13-19)30(36)37)21-9-8-20(14-26(21)34)39-15-23-29(17-6-7-17)40-35-31(23,2)27-24(32)4-3-5-25(27)33/h3-5,8-9,12-14,16-17,35H,6-7,10-11,15H2,1-2H3,(H,36,37)
• InChIKey: QSJMBBLBEIFBMJ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.93
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?

The IUPAC name of 5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid (CID 174990189) is 5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid.

What is the SMILES notation for 5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?

The canonical SMILES for 5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid is CC(c1cc2c(c(C(=O)O)c1)OCC2)c1ccc(OCC2=C(C3CC3)ONC2(C)c2c(Cl)cccc2Cl)cc1Cl.

What is the InChIKey of 5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?

The InChIKey is QSJMBBLBEIFBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl3NO5/c1-16(19-12-18-10-11-38-28(18)22(13-19)30(36)37)21-9-8-20(14-26(21)34)39-15-23-29(17-6-7-17)40-35-31(23,2)27-24(32)4-3-5-25(27)33/h3-5,8-9,12-14,16-17,35H,6-7,10-11,15H2,1-2H3,(H,36,37).

What are the key properties of 5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid?

5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid has a molecular weight of 600.93 g/mol, XLogP of 7.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-3-methyl-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethyl]-2,3-dihydro-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 174990189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).